A model for the electronic structures of β and κ-(BEDT-TTF)2X

✍ Scribed by Yukihiro Okuno; Hideo Fukutome

• Publisher: Elsevier Science
• Year: 1997
• Tongue: English
• Weight: 583 KB
• Volume: 101
• Category: Article
• ISSN: 0038-1098
• DOI: 10.1016/s0038-1098(96)00508-x

✦ Synopsis

A simple microscopic model is obtained for 0 and K-(BEDT-TTF)2X starting from the PPP model with hyperconjugation of BEDT-TTF. UHF calculations for clusters with intramolecular electron Coulomb interaction show that only HOMOs are important in the crystals and for most value of the screened electron Coulomb interaction in the HOMO, U, the systems can be represented by dimers consisting of Hubbard type units. The dimers arrange in triangular lattices. The gap in a dimer is small but the electron correlation measured by U/t is very strong.